smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(OCCCN2Cc3ccccc3C2)cc1 ZINC000050909936 527496370 /nfs/dbraw/zinc/49/63/70/527496370.db2.gz XZPSBYGTSQSCGF-UHFFFAOYSA-N 0 1 268.360 3.054 10 10 CGCEMN CSc1cccc(CN(C)Cc2ccc(O)c(O)c2)c1 ZINC000067695716 369726325 /nfs/dbraw/zinc/72/63/25/369726325.db2.gz WZDUBWGSYPPUGR-UHFFFAOYSA-N 0 1 289.400 3.452 10 10 CGCEMN COc1cccc(C[N@H+]2CCS[C@@H]3CCCC[C@H]32)c1O ZINC000245768355 376904994 /nfs/dbraw/zinc/90/49/94/376904994.db2.gz RGJKEMJLBZWVGY-UKRRQHHQSA-N 0 1 293.432 3.261 10 10 CGCEMN Nc1ccc(Cc2nnc(-c3cccc(Cl)c3)[nH]2)cc1 ZINC000072236623 345407320 /nfs/dbraw/zinc/40/73/20/345407320.db2.gz QAWLQLVCSQUCFQ-UHFFFAOYSA-N 0 1 284.750 3.298 10 10 CGCEMN C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccco1 ZINC000035738892 172392460 /nfs/dbraw/zinc/39/24/60/172392460.db2.gz PLOIPFJMMOGXOP-VIFPVBQESA-N 0 1 251.713 3.489 10 10 CGCEMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccncc1 ZINC000020121379 171000065 /nfs/dbraw/zinc/00/00/65/171000065.db2.gz WDBAASIVQJJFLE-SNVBAGLBSA-N 0 1 262.740 3.291 10 10 CGCEMN CS[C@H](C)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000128060864 264275968 /nfs/dbraw/zinc/27/59/68/264275968.db2.gz BDCABUGGTYAJHN-LLVKDONJSA-N 0 1 261.390 3.387 10 10 CGCEMN C[C@@H]([NH2+]CC1C[C@@H](C)O[C@H](C)C1)c1cc(F)ccc1[O-] ZINC000281593160 379838920 /nfs/dbraw/zinc/83/89/20/379838920.db2.gz LSZZUSWZOCTJRK-IJLUTSLNSA-N 0 1 281.371 3.386 10 10 CGCEMN C[C@@H]1CN(Cc2ccccc2O)[C@@H](c2ccccc2)CO1 ZINC000245617423 376869808 /nfs/dbraw/zinc/86/98/08/376869808.db2.gz PZCFKLNHUCEBPL-RHSMWYFYSA-N 0 1 283.371 3.354 10 10 CGCEMN C=COCCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000020197180 171061251 /nfs/dbraw/zinc/06/12/51/171061251.db2.gz ATQFVYQBKFLWAM-UHFFFAOYSA-N 0 1 257.333 3.185 10 10 CGCEMN C[C@H](O)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000077209264 618151587 /nfs/dbraw/zinc/15/15/87/618151587.db2.gz NRVPSMKDIBKNCV-ZDUSSCGKSA-N 0 1 285.387 3.138 10 10 CGCEMN CN(C)c1ccc(C=Cc2nc3ccc(N)cc3[nH]2)cc1 ZINC000050860610 618157071 /nfs/dbraw/zinc/15/70/71/618157071.db2.gz MYJLCHDXKWUPJO-YHYXMXQVSA-N 0 1 278.359 3.382 10 10 CGCEMN C[C@H]([NH2+][C@@H]1CCO[C@@H]1C)c1ccc2ccccc2c1[O-] ZINC000134236610 371314515 /nfs/dbraw/zinc/31/45/15/371314515.db2.gz HEOZTWVGQMFLDK-HWWQOWPSSA-N 0 1 271.360 3.373 10 10 CGCEMN Oc1ccc(Cl)cc1CN1CCCC[C@H]1c1cn[nH]c1 ZINC000093438160 370129542 /nfs/dbraw/zinc/12/95/42/370129542.db2.gz UGKLPHSGERLBOU-AWEZNQCLSA-N 0 1 291.782 3.496 10 10 CGCEMN C[C@@H](NCc1ccc(O)c(O)c1)c1cccc(F)c1 ZINC000020147800 171035294 /nfs/dbraw/zinc/03/52/94/171035294.db2.gz GNKLOCUPPBYRKJ-SNVBAGLBSA-N 0 1 261.296 3.088 10 10 CGCEMN CC[C@H]([NH2+]C1C[C@H]2CCC[C@@H](C1)[N@H+]2C)c1ccccc1O ZINC000088164184 327016840 /nfs/dbraw/zinc/01/68/40/327016840.db2.gz PIUJMTCHKZUFQX-BTFYYFJDSA-N 0 1 288.435 3.448 10 10 CGCEMN CC[C@H](c1ccccc1[O-])[N@@H+]1CCC[C@@H](OC)CC1 ZINC000368030804 327203165 /nfs/dbraw/zinc/20/31/65/327203165.db2.gz PPAPNTBAZIJCEW-UKRRQHHQSA-N 0 1 263.381 3.344 10 10 CGCEMN CC[C@H](c1ccccc1[O-])[N@H+]1CCC[C@@H](OC)CC1 ZINC000368030804 327203166 /nfs/dbraw/zinc/20/31/66/327203166.db2.gz PPAPNTBAZIJCEW-UKRRQHHQSA-N 0 1 263.381 3.344 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@@H]1CCCC[C@@H]1O ZINC000085977001 526356004 /nfs/dbraw/zinc/35/60/04/526356004.db2.gz UKASGCLKACTCEA-YOEHRIQHSA-N 0 1 285.387 3.186 10 10 CGCEMN Oc1ccc(Cl)cc1CN1CCCC[C@@H]1c1cn[nH]c1 ZINC000093438159 370129743 /nfs/dbraw/zinc/12/97/43/370129743.db2.gz UGKLPHSGERLBOU-CQSZACIVSA-N 0 1 291.782 3.496 10 10 CGCEMN [O-]c1ccc(Cl)cc1C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000092810807 370104283 /nfs/dbraw/zinc/10/42/83/370104283.db2.gz BCLMUNJYBWPGRX-UHFFFAOYSA-N 0 1 291.782 3.148 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1C[C@H]2OCCC[C@@H]12 ZINC000249848300 377535825 /nfs/dbraw/zinc/53/58/25/377535825.db2.gz OWLXQHMHDLPUBP-YXJHDRRASA-N 0 1 283.371 3.203 10 10 CGCEMN C[C@H]([NH2+]C[C@@H]1C[C@@H](C)O[C@@H](C)C1)c1cc(F)ccc1[O-] ZINC000281593162 379839311 /nfs/dbraw/zinc/83/93/11/379839311.db2.gz LSZZUSWZOCTJRK-RNJOBUHISA-N 0 1 281.371 3.386 10 10 CGCEMN C[C@H]([NH2+][C@@H](C)[C@@H]1CCCO1)c1cc(Cl)ccc1[O-] ZINC000185001062 262036574 /nfs/dbraw/zinc/03/65/74/262036574.db2.gz UYPZCRHSQAOCSB-BHDSKKPTSA-N 0 1 269.772 3.264 10 10 CGCEMN Cc1ccc([C@@H]2CN(Cc3cccc(C)c3O)CCO2)o1 ZINC000180643093 329221603 /nfs/dbraw/zinc/22/16/03/329221603.db2.gz IVSZNNAGBXXHSV-INIZCTEOSA-N 0 1 287.359 3.176 10 10 CGCEMN COCCCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000044655366 523172327 /nfs/dbraw/zinc/17/23/27/523172327.db2.gz ROQSYOFUEDNXIE-UHFFFAOYSA-N 0 1 259.349 3.062 10 10 CGCEMN CC[N@@H+](C)[C@H](C)c1cc(Br)ccc1O ZINC000132544254 346072546 /nfs/dbraw/zinc/07/25/46/346072546.db2.gz RIZWLVYVFPYPFO-MRVPVSSYSA-N 0 1 258.159 3.167 10 10 CGCEMN CC[N@H+](C)[C@H](C)c1cc(Br)ccc1[O-] ZINC000132544254 346072548 /nfs/dbraw/zinc/07/25/48/346072548.db2.gz RIZWLVYVFPYPFO-MRVPVSSYSA-N 0 1 258.159 3.167 10 10 CGCEMN CC[N@@H+](C)[C@H](C)c1cc(Br)ccc1[O-] ZINC000132544254 346072550 /nfs/dbraw/zinc/07/25/50/346072550.db2.gz RIZWLVYVFPYPFO-MRVPVSSYSA-N 0 1 258.159 3.167 10 10 CGCEMN Cc1cnn(CC[NH2+][C@H](C)c2ccc3ccccc3c2[O-])c1 ZINC000185843279 262309661 /nfs/dbraw/zinc/30/96/61/262309661.db2.gz RTPVJBBTVYFKRM-CQSZACIVSA-N 0 1 295.386 3.401 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCCC[C@@H]1c1cn[nH]c1 ZINC000180263195 329219010 /nfs/dbraw/zinc/21/90/10/329219010.db2.gz XQHQGJNZGKGFNL-CQSZACIVSA-N 0 1 291.782 3.496 10 10 CGCEMN CCC[C@@H]1C[C@H]1[NH2+]Cc1cc(Br)ccc1[O-] ZINC000165057403 622854290 /nfs/dbraw/zinc/85/42/90/622854290.db2.gz RZCNUFSDWINRFE-BXKDBHETSA-N 0 1 284.197 3.433 10 10 CGCEMN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1ccc(Br)cc1[O-] ZINC000134918255 371375387 /nfs/dbraw/zinc/37/53/87/371375387.db2.gz XJFDHZQVHFAOCN-LAEOZQHASA-N 0 1 270.170 3.214 10 10 CGCEMN C[C@H]1CC(C[NH2+]Cc2c([O-])cccc2Cl)C[C@H](C)O1 ZINC000282321768 379897408 /nfs/dbraw/zinc/89/74/08/379897408.db2.gz TVLNATQUMSKGPG-QWRGUYRKSA-N 0 1 283.799 3.339 10 10 CGCEMN CCOC(=O)C(=CO)c1ccc(Cl)cc1Cl ZINC000584603015 346690439 /nfs/dbraw/zinc/69/04/39/346690439.db2.gz MMRJJFBOKQYEFA-RMKNXTFCSA-N 0 1 261.104 3.455 10 10 CGCEMN Cn1cc([C@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131875100 371135879 /nfs/dbraw/zinc/13/58/79/371135879.db2.gz PEKDUMGJFNOGMT-CQSZACIVSA-N 0 1 291.782 3.116 10 10 CGCEMN Cn1cc([C@H]2CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131875100 371135883 /nfs/dbraw/zinc/13/58/83/371135883.db2.gz PEKDUMGJFNOGMT-CQSZACIVSA-N 0 1 291.782 3.116 10 10 CGCEMN Cn1cc([C@H]2CCCN2Cc2cc(Cl)ccc2O)cn1 ZINC000131875100 371135886 /nfs/dbraw/zinc/13/58/86/371135886.db2.gz PEKDUMGJFNOGMT-CQSZACIVSA-N 0 1 291.782 3.116 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@H]1CCCOC1 ZINC000038044093 174051573 /nfs/dbraw/zinc/05/15/73/174051573.db2.gz PTVUTDSTWFXGRO-CYBMUJFWSA-N 0 1 271.360 3.062 10 10 CGCEMN CC[C@@H](c1ccccc1[O-])[N@@H+]1CCC[C@H](OC)CC1 ZINC000368030805 327203144 /nfs/dbraw/zinc/20/31/44/327203144.db2.gz PPAPNTBAZIJCEW-ZFWWWQNUSA-N 0 1 263.381 3.344 10 10 CGCEMN CC[C@@H](c1ccccc1[O-])[N@H+]1CCC[C@H](OC)CC1 ZINC000368030805 327203145 /nfs/dbraw/zinc/20/31/45/327203145.db2.gz PPAPNTBAZIJCEW-ZFWWWQNUSA-N 0 1 263.381 3.344 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1ccc(Br)cc1[O-] ZINC000134918293 371375604 /nfs/dbraw/zinc/37/56/04/371375604.db2.gz XJFDHZQVHFAOCN-DKCNOQQISA-N 0 1 270.170 3.214 10 10 CGCEMN CC[C@@H]([NH2+]C1C[C@H]2CCC[C@@H](C1)[N@H+]2C)c1ccccc1O ZINC000088164185 327016796 /nfs/dbraw/zinc/01/67/96/327016796.db2.gz PIUJMTCHKZUFQX-UCMJJCQDSA-N 0 1 288.435 3.448 10 10 CGCEMN CC(=O)c1cc(F)cc(C[NH2+][C@H](C)c2ccc(C)o2)c1[O-] ZINC000182579022 374291931 /nfs/dbraw/zinc/29/19/31/374291931.db2.gz QKMMEWOHYPNVEC-SNVBAGLBSA-N 0 1 291.322 3.486 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@@H]1CCCOC1 ZINC000038044092 174051761 /nfs/dbraw/zinc/05/17/61/174051761.db2.gz PTVUTDSTWFXGRO-ZDUSSCGKSA-N 0 1 271.360 3.062 10 10 CGCEMN Cc1ccc([C@@H]2CN(Cc3cc(C)ccc3O)CCO2)o1 ZINC000093865027 370165523 /nfs/dbraw/zinc/16/55/23/370165523.db2.gz KOPCYZDZADZOKJ-KRWDZBQOSA-N 0 1 287.359 3.176 10 10 CGCEMN C[C@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccncc1 ZINC000020121380 171000676 /nfs/dbraw/zinc/00/06/76/171000676.db2.gz WDBAASIVQJJFLE-JTQLQIEISA-N 0 1 262.740 3.291 10 10 CGCEMN CC(C)OCCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000020197953 171062053 /nfs/dbraw/zinc/06/20/53/171062053.db2.gz ALVGFVVTEMDJBV-UHFFFAOYSA-N 0 1 273.376 3.450 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@H]12)c1cc(Cl)ccc1[O-] ZINC000252001476 329939817 /nfs/dbraw/zinc/93/98/17/329939817.db2.gz WQGONMXUVQNPAB-XKFJNSEWSA-N 0 1 281.783 3.264 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1C[C@H]2OCCC[C@H]12 ZINC000190331224 329395011 /nfs/dbraw/zinc/39/50/11/329395011.db2.gz OWLXQHMHDLPUBP-QGPMSJSTSA-N 0 1 283.371 3.203 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]CCCOCC1CC1 ZINC000020190503 526356473 /nfs/dbraw/zinc/35/64/73/526356473.db2.gz VJLRNJQOPBFBAL-UHFFFAOYSA-N 0 1 285.387 3.452 10 10 CGCEMN C[C@H]1CN2CCCC[C@H]2C[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000252728656 618138331 /nfs/dbraw/zinc/13/83/31/618138331.db2.gz CEQZZINUZGWXKQ-JSGCOSHPSA-N 0 1 294.826 3.104 10 10 CGCEMN Cc1ccc2nc(COc3ccc(N)cc3)[nH]c2c1 ZINC000104313437 185964250 /nfs/dbraw/zinc/96/42/50/185964250.db2.gz NIKRTGHVAHSBNK-UHFFFAOYSA-N 0 1 253.305 3.033 10 10 CGCEMN C[C@@H]([NH2+]C[C@@H]1C[C@@H](C)O[C@@H](C)C1)c1cc(F)ccc1[O-] ZINC000281593168 379839239 /nfs/dbraw/zinc/83/92/39/379839239.db2.gz LSZZUSWZOCTJRK-YVECIDJPSA-N 0 1 281.371 3.386 10 10 CGCEMN [O-]c1ccc(Cl)cc1C[NH2+][C@H]1COc2ccccc21 ZINC000070070138 260151406 /nfs/dbraw/zinc/15/14/06/260151406.db2.gz GYTPQXYPNSQQQH-ZDUSSCGKSA-N 0 1 275.735 3.269 10 10 CGCEMN COc1ccc(CN[C@H]2COc3ccccc32)cc1C ZINC000070070208 524093862 /nfs/dbraw/zinc/09/38/62/524093862.db2.gz FHWNOMGKWZQQJS-HNNXBMFYSA-N 0 1 269.344 3.227 10 10 CGCEMN CSCCC[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000069432979 525477595 /nfs/dbraw/zinc/47/75/95/525477595.db2.gz FNZHJXRUGWWDHG-UHFFFAOYSA-N 0 1 261.390 3.388 10 10 CGCEMN CC(=O)c1ccc([O-])c(C[N@H+](C)C2CCCCC2)c1 ZINC000037312821 173114580 /nfs/dbraw/zinc/11/45/80/173114580.db2.gz RRAYUFQOZPIUMC-UHFFFAOYSA-N 0 1 261.365 3.359 10 10 CGCEMN O=C(C(=O)c1cc2c(cc1O)CCCC2)c1ccccc1 ZINC000144724029 346118753 /nfs/dbraw/zinc/11/87/53/346118753.db2.gz XNGOSTZFQXNRBD-UHFFFAOYSA-N 0 1 280.323 3.337 10 10 CGCEMN CC[C@H](CCO)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000094948901 522143473 /nfs/dbraw/zinc/14/34/73/522143473.db2.gz JKXCADFIXKQPIK-CYBMUJFWSA-N 0 1 273.376 3.044 10 10 CGCEMN C[C@H]([NH2+][C@H]1C[C@H]1C)c1ccc(Br)cc1[O-] ZINC000134918231 334108426 /nfs/dbraw/zinc/10/84/26/334108426.db2.gz XJFDHZQVHFAOCN-FYBVGQRMSA-N 0 1 270.170 3.214 10 10 CGCEMN Cc1ccc([C@H]2CN(Cc3cccc(C)c3O)CCO2)o1 ZINC000180643112 329221631 /nfs/dbraw/zinc/22/16/31/329221631.db2.gz IVSZNNAGBXXHSV-MRXNPFEDSA-N 0 1 287.359 3.176 10 10 CGCEMN CN(C)C1(C[NH2+]Cc2c([O-])ccc3ccccc32)CCC1 ZINC000097929300 524037360 /nfs/dbraw/zinc/03/73/60/524037360.db2.gz KTAVWJJFOPHLNC-UHFFFAOYSA-N 0 1 284.403 3.119 10 10 CGCEMN CC[C@H](c1ccccc1O)[N@H+]1CCN2CCCC[C@@H]2C1 ZINC000211685709 262022367 /nfs/dbraw/zinc/02/23/67/262022367.db2.gz NBTXOIXRJACKQG-GDBMZVCRSA-N 0 1 274.408 3.013 10 10 CGCEMN C[C@H]([NH2+][C@H]1CCCC[C@H]1O)c1ccc2ccccc2c1[O-] ZINC000249723480 334339278 /nfs/dbraw/zinc/33/92/78/334339278.db2.gz DXUPSTFYOZFZQZ-AFAVFJNCSA-N 0 1 285.387 3.500 10 10 CGCEMN C[C@@H]1C[C@@H](C[NH2+]Cc2c([O-])cccc2Cl)C[C@H](C)O1 ZINC000282321782 379897220 /nfs/dbraw/zinc/89/72/20/379897220.db2.gz TVLNATQUMSKGPG-ZSBIGDGJSA-N 0 1 283.799 3.339 10 10 CGCEMN C[C@@H]([NH2+][C@@H](C)c1cc(Cl)ccc1[O-])[C@@H]1CCCO1 ZINC000185001103 262036933 /nfs/dbraw/zinc/03/69/33/262036933.db2.gz UYPZCRHSQAOCSB-RBZYPMLTSA-N 0 1 269.772 3.264 10 10 CGCEMN CCC(CC)[N@@H+](C)Cc1cc(F)cc(C(C)=O)c1[O-] ZINC000037328780 173129165 /nfs/dbraw/zinc/12/91/65/173129165.db2.gz NLZMLSXHCNDRGE-UHFFFAOYSA-N 0 1 267.344 3.354 10 10 CGCEMN CC[C@H](c1ccccc1[O-])[N@@H+]1CCC[C@H](OC)CC1 ZINC000368030802 267138596 /nfs/dbraw/zinc/13/85/96/267138596.db2.gz PPAPNTBAZIJCEW-DZGCQCFKSA-N 0 1 263.381 3.344 10 10 CGCEMN CC[C@H](c1ccccc1[O-])[N@H+]1CCC[C@H](OC)CC1 ZINC000368030802 267138601 /nfs/dbraw/zinc/13/86/01/267138601.db2.gz PPAPNTBAZIJCEW-DZGCQCFKSA-N 0 1 263.381 3.344 10 10 CGCEMN C[C@H]([NH2+][C@H]1C[C@H]1C)c1cc(Br)ccc1[O-] ZINC000134917547 334108459 /nfs/dbraw/zinc/10/84/59/334108459.db2.gz UCXGGKAUKDHSFH-FYBVGQRMSA-N 0 1 270.170 3.214 10 10 CGCEMN C[C@@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000158034441 622994716 /nfs/dbraw/zinc/99/47/16/622994716.db2.gz CEQZZINUZGWXKQ-TZMCWYRMSA-N 0 1 294.826 3.104 10 10 CGCEMN C[C@@H]1C[N@@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1[O-] ZINC000158034441 622994724 /nfs/dbraw/zinc/99/47/24/622994724.db2.gz CEQZZINUZGWXKQ-TZMCWYRMSA-N 0 1 294.826 3.104 10 10 CGCEMN C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1[O-] ZINC000158034441 622994729 /nfs/dbraw/zinc/99/47/29/622994729.db2.gz CEQZZINUZGWXKQ-TZMCWYRMSA-N 0 1 294.826 3.104 10 10 CGCEMN CC[C@@H](c1ccccc1O)[N@H+]1CCN2CCCC[C@@H]2C1 ZINC000211685632 262022249 /nfs/dbraw/zinc/02/22/49/262022249.db2.gz NBTXOIXRJACKQG-ZBFHGGJFSA-N 0 1 274.408 3.013 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCCC[C@H]1c1cn[nH]c1 ZINC000180263211 329219097 /nfs/dbraw/zinc/21/90/97/329219097.db2.gz XQHQGJNZGKGFNL-AWEZNQCLSA-N 0 1 291.782 3.496 10 10 CGCEMN CCCCN1C(=O)NC(=O)C(=Cc2ccc(C)s2)C1=O ZINC000002812141 528451094 /nfs/dbraw/zinc/45/10/94/528451094.db2.gz WVWXZUBFMBZZTC-DHZHZOJOSA-N 0 1 292.360 3.159 10 10 CGCEMN CC(C)C[C@H]([NH3+])c1ccc(Br)cc1[O-] ZINC000307512161 374148645 /nfs/dbraw/zinc/14/86/45/374148645.db2.gz XPNXZHLKKGXVLM-JTQLQIEISA-N 0 1 258.159 3.201 10 10 CGCEMN COc1cccc(C[N@H+]2CCS[C@H]3CCCC[C@H]32)c1O ZINC000245768353 376905559 /nfs/dbraw/zinc/90/55/59/376905559.db2.gz RGJKEMJLBZWVGY-HIFRSBDPSA-N 0 1 293.432 3.261 10 10 CGCEMN C[C@@H]1CC(C[NH2+]Cc2c([O-])cccc2Cl)C[C@@H](C)O1 ZINC000282321757 379897071 /nfs/dbraw/zinc/89/70/71/379897071.db2.gz TVLNATQUMSKGPG-GHMZBOCLSA-N 0 1 283.799 3.339 10 10 CGCEMN CC[C@H](c1ccccc1O)[NH+]1CC[C@@H]2[C@@H](CCC[N@@H+]2C)C1 ZINC000217915009 333125163 /nfs/dbraw/zinc/12/51/63/333125163.db2.gz KZEVYPXGCVHLAO-USXIJHARSA-N 0 1 288.435 3.259 10 10 CGCEMN CC[C@H](c1ccccc1O)[NH+]1CC[C@@H]2[C@@H](CCC[N@H+]2C)C1 ZINC000217915009 333125165 /nfs/dbraw/zinc/12/51/65/333125165.db2.gz KZEVYPXGCVHLAO-USXIJHARSA-N 0 1 288.435 3.259 10 10 CGCEMN CN(C)c1ccc(C=Cc2nc3ccc(N)cc3[nH]2)cc1 ZINC000003897850 368523260 /nfs/dbraw/zinc/52/32/60/368523260.db2.gz MYJLCHDXKWUPJO-BJMVGYQFSA-N 0 1 278.359 3.382 10 10 CGCEMN C[C@@H]1C[C@@H](C)[C@@H](C)[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000229554077 623145126 /nfs/dbraw/zinc/14/51/26/623145126.db2.gz UHMGZXXEPGFIMI-IJLUTSLNSA-N 0 1 251.345 3.398 10 10 CGCEMN Cc1ccc(O)c(C[N@@H+](CCC(=O)[O-])Cc2ccccc2)c1 ZINC000692428682 976467983 /nfs/dbraw/zinc/46/79/83/976467983.db2.gz OUIZLIDJPBLQLI-UHFFFAOYSA-N 0 1 299.370 3.178 10 10 CGCEMN COc1ccc([C@@H](C)NCc2nc(C)cs2)c(O)c1 ZINC000038090882 174105106 /nfs/dbraw/zinc/10/51/06/174105106.db2.gz DYROYIZWMKYAGA-SNVBAGLBSA-N 0 1 278.377 3.017 10 10 CGCEMN Cc1cnn(CC[NH2+][C@@H](C)c2ccc3ccccc3c2[O-])c1 ZINC000185843259 262309656 /nfs/dbraw/zinc/30/96/56/262309656.db2.gz RTPVJBBTVYFKRM-AWEZNQCLSA-N 0 1 295.386 3.401 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[N@@H+]1CCCN(C2CC2)CC1 ZINC000179729287 329208194 /nfs/dbraw/zinc/20/81/94/329208194.db2.gz NROZSSAZMXQHQC-UHFFFAOYSA-N 0 1 296.414 3.216 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[N@H+]1CCCN(C2CC2)CC1 ZINC000179729287 329208195 /nfs/dbraw/zinc/20/81/95/329208195.db2.gz NROZSSAZMXQHQC-UHFFFAOYSA-N 0 1 296.414 3.216 10 10 CGCEMN C[C@H]([NH2+][C@H]1C[C@@H]1C)c1cc(Br)ccc1[O-] ZINC000134917566 334108369 /nfs/dbraw/zinc/10/83/69/334108369.db2.gz UCXGGKAUKDHSFH-LAEOZQHASA-N 0 1 270.170 3.214 10 10 CGCEMN COC1CC([NH2+][C@H](C)c2ccc3ccccc3c2[O-])C1 ZINC000230674435 623259366 /nfs/dbraw/zinc/25/93/66/623259366.db2.gz JMEPNQSOIPSHJK-LMWSTFAQSA-N 0 1 271.360 3.373 10 10 CGCEMN C[C@H]([NH2+]CC1C[C@@H](C)O[C@H](C)C1)c1cc(F)ccc1[O-] ZINC000281593165 379839302 /nfs/dbraw/zinc/83/93/02/379839302.db2.gz LSZZUSWZOCTJRK-UTUOFQBUSA-N 0 1 281.371 3.386 10 10 CGCEMN Cc1nc([C@@H]2CCCN2Cc2ccccc2O)cs1 ZINC000189919778 329390207 /nfs/dbraw/zinc/39/02/07/329390207.db2.gz LBZOCXCPKRJNGE-AWEZNQCLSA-N 0 1 274.389 3.494 10 10 CGCEMN CC[C@H](c1ccccc1O)[N@H+]1CC[C@@H](N2CCCC2)C1 ZINC000217852590 333124621 /nfs/dbraw/zinc/12/46/21/333124621.db2.gz NUNDAIQLBRAJFD-GDBMZVCRSA-N 0 1 274.408 3.013 10 10 CGCEMN O=c1[nH][nH]c(-c2ccccc2)c1C=CCc1ccccc1 ZINC000090662186 180019235 /nfs/dbraw/zinc/01/92/35/180019235.db2.gz NNBIUTQZCCTKDY-DTQAZKPQSA-N 0 1 276.339 3.080 10 10 CGCEMN Cn1cc([C@@H]2CCC[N@@H+]2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131874893 371136271 /nfs/dbraw/zinc/13/62/71/371136271.db2.gz PEKDUMGJFNOGMT-AWEZNQCLSA-N 0 1 291.782 3.116 10 10 CGCEMN Cn1cc([C@@H]2CCC[N@H+]2Cc2cc(Cl)ccc2[O-])cn1 ZINC000131874893 371136275 /nfs/dbraw/zinc/13/62/75/371136275.db2.gz PEKDUMGJFNOGMT-AWEZNQCLSA-N 0 1 291.782 3.116 10 10 CGCEMN Cn1cc([C@@H]2CCCN2Cc2cc(Cl)ccc2O)cn1 ZINC000131874893 371136278 /nfs/dbraw/zinc/13/62/78/371136278.db2.gz PEKDUMGJFNOGMT-AWEZNQCLSA-N 0 1 291.782 3.116 10 10 CGCEMN CC[C@@H](c1ccccc1[O-])[N@@H+]1CCC[C@@H](OC)CC1 ZINC000368030803 392485309 /nfs/dbraw/zinc/48/53/09/392485309.db2.gz PPAPNTBAZIJCEW-HIFRSBDPSA-N 0 1 263.381 3.344 10 10 CGCEMN CC[C@@H](c1ccccc1[O-])[N@H+]1CCC[C@@H](OC)CC1 ZINC000368030803 392485313 /nfs/dbraw/zinc/48/53/13/392485313.db2.gz PPAPNTBAZIJCEW-HIFRSBDPSA-N 0 1 263.381 3.344 10 10 CGCEMN C[C@@H]([NH2+]Cc1cc(Cl)ccc1[O-])c1ccco1 ZINC000035738893 172392491 /nfs/dbraw/zinc/39/24/91/172392491.db2.gz PLOIPFJMMOGXOP-SECBINFHSA-N 0 1 251.713 3.489 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1C[C@@H]2OCCC[C@H]12 ZINC000190331260 329395007 /nfs/dbraw/zinc/39/50/07/329395007.db2.gz OWLXQHMHDLPUBP-KYJSFNMBSA-N 0 1 283.371 3.203 10 10 CGCEMN C[C@@H](O)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000077209265 618151311 /nfs/dbraw/zinc/15/13/11/618151311.db2.gz NRVPSMKDIBKNCV-CYBMUJFWSA-N 0 1 285.387 3.138 10 10 CGCEMN CS[C@@H](C)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000128060664 264275816 /nfs/dbraw/zinc/27/58/16/264275816.db2.gz BDCABUGGTYAJHN-NSHDSACASA-N 0 1 261.390 3.387 10 10 CGCEMN COC1CC([NH2+][C@@H](C)c2ccc3ccccc3c2[O-])C1 ZINC000230674430 623259146 /nfs/dbraw/zinc/25/91/46/623259146.db2.gz JMEPNQSOIPSHJK-XGNXJENSSA-N 0 1 271.360 3.373 10 10 CGCEMN COC(=O)c1sc2ccc(C(F)(F)F)cc2c1O ZINC000059362767 345207416 /nfs/dbraw/zinc/20/74/16/345207416.db2.gz CPPHJOZCNNWMLB-UHFFFAOYSA-N 0 1 276.235 3.412 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@@H]12)c1cc(Cl)ccc1[O-] ZINC000252001474 329939831 /nfs/dbraw/zinc/93/98/31/329939831.db2.gz WQGONMXUVQNPAB-SQWGHXPGSA-N 0 1 281.783 3.264 10 10 CGCEMN COc1ccc(CN[C@@H]2COc3ccccc32)cc1C ZINC000070070207 524086817 /nfs/dbraw/zinc/08/68/17/524086817.db2.gz FHWNOMGKWZQQJS-OAHLLOKOSA-N 0 1 269.344 3.227 10 10 CGCEMN C[C@@H]1C[C@@H](C)[C@H](C)[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000168241846 622996872 /nfs/dbraw/zinc/99/68/72/622996872.db2.gz UHMGZXXEPGFIMI-UTUOFQBUSA-N 0 1 251.345 3.398 10 10 CGCEMN C[C@H]([NH2+][C@@H]1CCO[C@H]1C)c1ccc2ccccc2c1[O-] ZINC000134236632 371314240 /nfs/dbraw/zinc/31/42/40/371314240.db2.gz HEOZTWVGQMFLDK-MQIPJXDCSA-N 0 1 271.360 3.373 10 10 CGCEMN CC[C@@H](c1ccccc1O)[N@H+]1CC[C@@H](N2CCCC2)C1 ZINC000217852500 333124654 /nfs/dbraw/zinc/12/46/54/333124654.db2.gz NUNDAIQLBRAJFD-ZBFHGGJFSA-N 0 1 274.408 3.013 10 10 CGCEMN CC[C@H]1CCCC[N@H+]1Cc1cc(C(C)=O)ccc1[O-] ZINC000037312859 173114797 /nfs/dbraw/zinc/11/47/97/173114797.db2.gz RUQAPHIUEJQWAP-HNNXBMFYSA-N 0 1 261.365 3.359 10 10 CGCEMN C[C@H]([NH2+]C[C@@H]1CCCC[C@@H]1O)c1cc(Cl)ccc1[O-] ZINC000185531316 262058987 /nfs/dbraw/zinc/05/89/87/262058987.db2.gz FKZVARLNVWZUBU-MJVIPROJSA-N 0 1 283.799 3.247 10 10 CGCEMN Oc1ccccc1CNCc1nc2ccccc2s1 ZINC000020136066 171023419 /nfs/dbraw/zinc/02/34/19/171023419.db2.gz LRYPUGWCDNSJNC-UHFFFAOYSA-N 0 1 270.357 3.292 10 10 CGCEMN CC(=O)c1ccc([O-])c(C[N@@H+]2[C@H](C)CCC[C@@H]2C)c1 ZINC000037312831 173115302 /nfs/dbraw/zinc/11/53/02/173115302.db2.gz QIUCQQYMAPUVMF-TXEJJXNPSA-N 0 1 261.365 3.358 10 10 CGCEMN CC[C@H](c1ccccc1O)[N@H+]1CCO[C@@H]2CCC[C@@H]21 ZINC000217804437 333124044 /nfs/dbraw/zinc/12/40/44/333124044.db2.gz CTFDEKMHKQMAGD-IJEWVQPXSA-N 0 1 261.365 3.097 10 10 CGCEMN CC[C@@H](CCO)C[NH2+]Cc1c([O-])ccc2ccccc21 ZINC000094948900 522508901 /nfs/dbraw/zinc/50/89/01/522508901.db2.gz JKXCADFIXKQPIK-ZDUSSCGKSA-N 0 1 273.376 3.044 10 10 CGCEMN Cc1ccc([C@H]2CN(Cc3cc(C)ccc3O)CCO2)o1 ZINC000093865028 370164955 /nfs/dbraw/zinc/16/49/55/370164955.db2.gz KOPCYZDZADZOKJ-QGZVFWFLSA-N 0 1 287.359 3.176 10 10 CGCEMN CC[C@@H]1CCCC[N@H+]1Cc1cc(C(C)=O)ccc1[O-] ZINC000037312858 173114753 /nfs/dbraw/zinc/11/47/53/173114753.db2.gz RUQAPHIUEJQWAP-OAHLLOKOSA-N 0 1 261.365 3.359 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1CCSC1 ZINC000225516697 526357178 /nfs/dbraw/zinc/35/71/78/526357178.db2.gz VOFUYNMOWFMSRF-GFCCVEGCSA-N 0 1 259.374 3.141 10 10 CGCEMN C[C@@H]1CN2CCCC[C@H]2C[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000252728657 640860794 /nfs/dbraw/zinc/86/07/94/640860794.db2.gz CEQZZINUZGWXKQ-OCCSQVGLSA-N 0 1 294.826 3.104 10 10 CGCEMN C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1Cc1cccc(Cl)c1[O-] ZINC000252728657 640860797 /nfs/dbraw/zinc/86/07/97/640860797.db2.gz CEQZZINUZGWXKQ-OCCSQVGLSA-N 0 1 294.826 3.104 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000228174508 376430559 /nfs/dbraw/zinc/43/05/59/376430559.db2.gz UKLYIFYFVAPHRI-KGLIPLIRSA-N 0 1 281.783 3.189 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000124553169 392435548 /nfs/dbraw/zinc/43/55/48/392435548.db2.gz UKLYIFYFVAPHRI-KBPBESRZSA-N 0 1 281.783 3.189 10 10 CGCEMN C[C@H]([NH2+][C@H]1CCCC[C@@H]1CO)c1cc(Cl)ccc1[O-] ZINC000185506857 262057835 /nfs/dbraw/zinc/05/78/35/262057835.db2.gz QXVNULPDOUDBMW-WDMOLILDSA-N 0 1 283.799 3.247 10 10 CGCEMN C[C@H](NCc1ccc(O)c(O)c1)c1cccc(F)c1 ZINC000020147801 171035039 /nfs/dbraw/zinc/03/50/39/171035039.db2.gz GNKLOCUPPBYRKJ-JTQLQIEISA-N 0 1 261.296 3.088 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@H]1C)c1ccc(Br)cc1[O-] ZINC000134918276 334108442 /nfs/dbraw/zinc/10/84/42/334108442.db2.gz XJFDHZQVHFAOCN-VHSKPIJISA-N 0 1 270.170 3.214 10 10 CGCEMN C[C@H]1CN(Cc2ccccc2O)C[C@@H](c2ccsc2)O1 ZINC000245581155 376860883 /nfs/dbraw/zinc/86/08/83/376860883.db2.gz BMTAIFFPNQFUGS-LRDDRELGSA-N 0 1 289.400 3.416 10 10 CGCEMN Cc1ccc(O)c(CNc2ccc3c[nH]nc3c2)c1 ZINC000071407855 176156539 /nfs/dbraw/zinc/15/65/39/176156539.db2.gz QCWVUHWVDZSROV-UHFFFAOYSA-N 0 1 253.305 3.189 10 10 CGCEMN CC(C)C[C@@H]([NH3+])c1ccc(Br)cc1[O-] ZINC000306873443 374139593 /nfs/dbraw/zinc/13/95/93/374139593.db2.gz XPNXZHLKKGXVLM-SNVBAGLBSA-N 0 1 258.159 3.201 10 10 CGCEMN C[C@H]([NH2+][C@H]1CCO[C@H]1C)c1ccc2ccccc2c1[O-] ZINC000134236677 279545186 /nfs/dbraw/zinc/54/51/86/279545186.db2.gz HEOZTWVGQMFLDK-MKBNYLNASA-N 0 1 271.360 3.373 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12)c1cc(Cl)ccc1[O-] ZINC000252001472 377610353 /nfs/dbraw/zinc/61/03/53/377610353.db2.gz WQGONMXUVQNPAB-GVAXYQGFSA-N 0 1 281.783 3.264 10 10 CGCEMN CC[N@@H+](C)[C@@H](C)c1cc(Br)ccc1O ZINC000132544069 346072529 /nfs/dbraw/zinc/07/25/29/346072529.db2.gz RIZWLVYVFPYPFO-QMMMGPOBSA-N 0 1 258.159 3.167 10 10 CGCEMN CC[N@H+](C)[C@@H](C)c1cc(Br)ccc1[O-] ZINC000132544069 346072531 /nfs/dbraw/zinc/07/25/31/346072531.db2.gz RIZWLVYVFPYPFO-QMMMGPOBSA-N 0 1 258.159 3.167 10 10 CGCEMN CC[N@@H+](C)[C@@H](C)c1cc(Br)ccc1[O-] ZINC000132544069 346072532 /nfs/dbraw/zinc/07/25/32/346072532.db2.gz RIZWLVYVFPYPFO-QMMMGPOBSA-N 0 1 258.159 3.167 10 10 CGCEMN C[C@@H]1CN(Cc2ccccc2O)C[C@@H](c2ccsc2)O1 ZINC000245581159 376860411 /nfs/dbraw/zinc/86/04/11/376860411.db2.gz BMTAIFFPNQFUGS-WBMJQRKESA-N 0 1 289.400 3.416 10 10 CGCEMN C[C@H]([NH2+][C@@H]1CCCC[C@@H]1CO)c1cc(Cl)ccc1[O-] ZINC000185506816 262058088 /nfs/dbraw/zinc/05/80/88/262058088.db2.gz QXVNULPDOUDBMW-MISXGVKJSA-N 0 1 283.799 3.247 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@@H]1C)c1cc(Br)ccc1[O-] ZINC000134917607 334108332 /nfs/dbraw/zinc/10/83/32/334108332.db2.gz UCXGGKAUKDHSFH-DKCNOQQISA-N 0 1 270.170 3.214 10 10 CGCEMN N#[N+]C=C([O-])C12C[C@@H]3C[C@H](C1)CC(c1ccccc1)(C3)C2 ZINC000142028426 534974501 /nfs/dbraw/zinc/97/45/01/534974501.db2.gz IJJSKLIWRFLHGR-MWABVPJASA-N 0 1 280.371 3.394 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000124553389 392435301 /nfs/dbraw/zinc/43/53/01/392435301.db2.gz UKLYIFYFVAPHRI-UONOGXRCSA-N 0 1 281.783 3.189 10 10 CGCEMN [O-]c1ccc(Cl)cc1C[NH2+][C@@H]1COc2ccccc21 ZINC000070070137 260151346 /nfs/dbraw/zinc/15/13/46/260151346.db2.gz GYTPQXYPNSQQQH-CYBMUJFWSA-N 0 1 275.735 3.269 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@H]1CCCC[C@H]1O ZINC000085977010 526355826 /nfs/dbraw/zinc/35/58/26/526355826.db2.gz UKASGCLKACTCEA-RHSMWYFYSA-N 0 1 285.387 3.186 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@@H]1CCCC[C@H]1O ZINC000085977007 526357015 /nfs/dbraw/zinc/35/70/15/526357015.db2.gz UKASGCLKACTCEA-WMLDXEAASA-N 0 1 285.387 3.186 10 10 CGCEMN C[C@@H]1C[C@H](C)[C@@H](C)[N@@H+](Cc2cccc(F)c2[O-])C1 ZINC000229554093 623145148 /nfs/dbraw/zinc/14/51/48/623145148.db2.gz UHMGZXXEPGFIMI-GRYCIOLGSA-N 0 1 251.345 3.398 10 10 CGCEMN Oc1ccc(CNCc2ccc(Cl)cc2)cc1O ZINC000020209621 171073263 /nfs/dbraw/zinc/07/32/63/171073263.db2.gz ROLLWDHNEHECNI-UHFFFAOYSA-N 0 1 263.724 3.041 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+]C[C@H]1CCCC[C@@H]1O ZINC000085977005 526357108 /nfs/dbraw/zinc/35/71/08/526357108.db2.gz UKASGCLKACTCEA-PBHICJAKSA-N 0 1 285.387 3.186 10 10 CGCEMN [O-]c1ccc2ccccc2c1C[NH2+][C@@H]1C[C@@H]2OCCC[C@@H]12 ZINC000249848294 377536527 /nfs/dbraw/zinc/53/65/27/377536527.db2.gz OWLXQHMHDLPUBP-LESCRADOSA-N 0 1 283.371 3.203 10 10 CGCEMN N#[N+]C=C([O-])C12CCC(c3ccccc3)(CC1)CC2 ZINC000142311570 534974414 /nfs/dbraw/zinc/97/44/14/534974414.db2.gz SDYSMMAMCUGXSO-UHFFFAOYSA-N 0 1 254.333 3.148 10 10 CGCEMN CCOC(=O)c1sc(-c2cccs2)cc1O ZINC000259879046 346401804 /nfs/dbraw/zinc/40/18/04/346401804.db2.gz AJRNFZCMEVKHLK-UHFFFAOYSA-N 0 1 254.332 3.359 10 10 CGCEMN C[C@H]([NH2+][C@H]1CCO[C@@H]1C)c1ccc2ccccc2c1[O-] ZINC000134236654 371314889 /nfs/dbraw/zinc/31/48/89/371314889.db2.gz HEOZTWVGQMFLDK-OZVIIMIRSA-N 0 1 271.360 3.373 10 10 CGCEMN CC(=O)c1cc(F)cc(C[NH2+][C@@H](C)c2ccc(C)o2)c1[O-] ZINC000182579041 374292092 /nfs/dbraw/zinc/29/20/92/374292092.db2.gz QKMMEWOHYPNVEC-JTQLQIEISA-N 0 1 291.322 3.486 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@H]2OCCC[C@H]12)c1cc(Cl)ccc1[O-] ZINC000187282239 329356289 /nfs/dbraw/zinc/35/62/89/329356289.db2.gz WQGONMXUVQNPAB-AGNJHWRGSA-N 0 1 281.783 3.264 10 10 CGCEMN C[C@H]([NH2+][C@@H]1C[C@H]1C)c1cc(Br)ccc1[O-] ZINC000134917585 334108410 /nfs/dbraw/zinc/10/84/10/334108410.db2.gz UCXGGKAUKDHSFH-VHSKPIJISA-N 0 1 270.170 3.214 10 10 CGCEMN Nc1ccc(Cc2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000034128464 368972838 /nfs/dbraw/zinc/97/28/38/368972838.db2.gz ARDIKOLJOHPFDF-UHFFFAOYSA-N 0 1 257.724 3.389 10 10 CGCEMN COc1ccc2nc(SCc3ccc(N)cc3)[nH]c2c1 ZINC000019846381 170894796 /nfs/dbraw/zinc/89/47/96/170894796.db2.gz SJWZAJOTXMEOMF-UHFFFAOYSA-N 0 1 285.372 3.446 10 10 CGCEMN [O-]c1c(Cl)cccc1C[N@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000228174493 376430790 /nfs/dbraw/zinc/43/07/90/376430790.db2.gz UKLYIFYFVAPHRI-ZIAGYGMSSA-N 0 1 281.783 3.189 10 10 CGCEMN COc1ccc([C@H](C)NCc2nc(C)cs2)c(O)c1 ZINC000038090881 174104540 /nfs/dbraw/zinc/10/45/40/174104540.db2.gz DYROYIZWMKYAGA-JTQLQIEISA-N 0 1 278.377 3.017 10 10 CGCEMN C[C@H]1CN2CCCC[C@@H]2C[N@H+]1Cc1cccc(Cl)c1[O-] ZINC000158034570 622995468 /nfs/dbraw/zinc/99/54/68/622995468.db2.gz CEQZZINUZGWXKQ-GXTWGEPZSA-N 0 1 294.826 3.104 10 10 CGCEMN C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1[O-] ZINC000158034570 622995475 /nfs/dbraw/zinc/99/54/75/622995475.db2.gz CEQZZINUZGWXKQ-GXTWGEPZSA-N 0 1 294.826 3.104 10 10 CGCEMN C[C@H]1C[N@H+]2CCCC[C@@H]2CN1Cc1cccc(Cl)c1[O-] ZINC000158034570 622995482 /nfs/dbraw/zinc/99/54/82/622995482.db2.gz CEQZZINUZGWXKQ-GXTWGEPZSA-N 0 1 294.826 3.104 10 10 CGCEMN